3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

C30H34N8O2 — CID 25218687

IUPAC3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C30H34N8O2/c1-39-25-5-3-2-4-19(25)17-26-34-23-11-6-20(16-24(23)35-26)28-27-29(31)32-18-33-30(27)38(36-28)22-9-7-21(8-10-22)37-12-14-40-15-13-37/h2-6,11,16,18,21-22H,7-10,12-15,17H2,1H3,(H,34,35)(H2,31,32,33)
InChIKeyYETDQFJRLHRQJD-UHFFFAOYSA-N
MW538.66 g/mol
LogP4.37
Rot. Bonds6

About 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine

3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25218687) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID25218687
Molecular FormulaC30H34N8O2
Molecular Weight538.66 g/mol
Exact Mass538.28
IUPAC Name3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)cc2[nH]1
InChIInChI=1S/C30H34N8O2/c1-39-25-5-3-2-4-19(25)17-26-34-23-11-6-20(16-24(23)35-26)28-27-29(31)32-18-33-30(27)38(36-28)22-9-7-21(8-10-22)37-12-14-40-15-13-37/h2-6,11,16,18,21-22H,7-10,12-15,17H2,1H3,(H,34,35)(H2,31,32,33)
InChIKeyYETDQFJRLHRQJD-UHFFFAOYSA-N
XLogP4.37
TPSA120.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 25218687) is 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccccc1Cc1nc2ccc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)cc2[nH]1.
What is the InChIKey of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is YETDQFJRLHRQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-39-25-5-3-2-4-19(25)17-26-34-23-11-6-20(16-24(23)35-26)28-27-29(31)32-18-33-30(27)38(36-28)22-9-7-21(8-10-22)37-12-14-40-15-13-37/h2-6,11,16,18,21-22H,7-10,12-15,17H2,1H3,(H,34,35)(H2,31,32,33).
What are the key properties of 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 538.66 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-methoxyphenyl)methyl]-3H-benzimidazol-5-yl]-1-(4-morpholin-4-ylcyclohexyl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25218687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).